(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H24N2O5 — CID 133131521

IUPAC(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3=O)c(OC)c1OC
InChIInChI=1S/C18H24N2O5/c1-19-12-6-5-11(17(19)21)9-20(10-12)18(22)13-7-8-14(23-2)16(25-4)15(13)24-3/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyPJPWMMDRPRTTAP-NEPJUHHUSA-N
MW348.40 g/mol
LogP1.41
Rot. Bonds4

About (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133131521) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133131521
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3=O)c(OC)c1OC
InChIInChI=1S/C18H24N2O5/c1-19-12-6-5-11(17(19)21)9-20(10-12)18(22)13-7-8-14(23-2)16(25-4)15(13)24-3/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyPJPWMMDRPRTTAP-NEPJUHHUSA-N
XLogP1.41
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70757896
(3-pyrrolidin-1-ylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 60559089
(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77085971
(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133122074
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
(3S)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113565
(8aR)-7-(2,3,4-trimethoxybenzoyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 125177866
4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115021
(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827
(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133114622
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 45181952

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133131521) is (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3=O)c(OC)c1OC.
What is the InChIKey of (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is PJPWMMDRPRTTAP-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-19-12-6-5-11(17(19)21)9-20(10-12)18(22)13-7-8-14(23-2)16(25-4)15(13)24-3/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 348.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133131521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).